USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 311 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 5 GLN : amide:sc= -0.155 K(o=-0.16,f=-1.5) USER MOD Single : A 8 THR OG1 : rot 155:sc= -2.31! USER MOD Single : A 9 SER OG : rot -95:sc= -4.35! USER MOD Single : A 12 SER OG : rot 180:sc= 0.0463 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.644 X(o=-0.64,f=-0.7) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= -1.9! USER MOD Single : B 4 GLN : amide:sc= -1.52 K(o=-1.5,f=-6!) USER MOD Single : B 5 HIS : no HD1:sc= -8.89! C(o=-8.9!,f=-7!) USER MOD Single : B 9 SER OG : rot -51:sc= 0.315 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD Single : B 27 THR OG1 : rot 180:sc= 0.0718 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -5.669 4.840 1.156 1.00 0.00 N ATOM 11 CA ILE A 2 -4.393 4.256 0.657 1.00 0.00 C ATOM 12 C ILE A 2 -4.079 4.828 -0.725 1.00 0.00 C ATOM 13 O ILE A 2 -2.969 5.235 -1.004 1.00 0.00 O ATOM 14 CB ILE A 2 -4.531 2.738 0.558 1.00 0.00 C ATOM 15 CG1 ILE A 2 -3.213 2.139 0.064 1.00 0.00 C ATOM 16 CG2 ILE A 2 -5.646 2.393 -0.426 1.00 0.00 C ATOM 17 CD1 ILE A 2 -3.394 0.641 -0.186 1.00 0.00 C ATOM 0 HA ILE A 2 -3.586 4.503 1.347 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.772 2.329 1.539 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -2.897 2.636 -0.853 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -2.428 2.303 0.802 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -5.746 1.310 -0.498 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -6.585 2.822 -0.076 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -5.404 2.801 -1.407 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -2.455 0.215 -0.538 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -3.690 0.151 0.741 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -4.166 0.489 -0.940 1.00 0.00 H new ATOM 29 N VAL A 3 -5.052 4.865 -1.595 1.00 0.00 N ATOM 30 CA VAL A 3 -4.809 5.416 -2.957 1.00 0.00 C ATOM 31 C VAL A 3 -4.647 6.934 -2.867 1.00 0.00 C ATOM 32 O VAL A 3 -3.768 7.512 -3.473 1.00 0.00 O ATOM 33 CB VAL A 3 -5.999 5.083 -3.861 1.00 0.00 C ATOM 34 CG1 VAL A 3 -5.777 5.703 -5.243 1.00 0.00 C ATOM 35 CG2 VAL A 3 -6.126 3.565 -3.997 1.00 0.00 C ATOM 0 H VAL A 3 -6.002 4.538 -1.421 1.00 0.00 H new ATOM 0 HA VAL A 3 -3.903 4.976 -3.373 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.913 5.486 -3.424 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -6.623 5.467 -5.888 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -5.685 6.785 -5.146 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -4.864 5.299 -5.680 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -6.973 3.327 -4.640 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.213 3.161 -4.435 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.283 3.123 -3.013 1.00 0.00 H new ATOM 45 N GLU A 4 -5.492 7.583 -2.112 1.00 0.00 N ATOM 46 CA GLU A 4 -5.385 9.063 -1.982 1.00 0.00 C ATOM 47 C GLU A 4 -4.050 9.417 -1.323 1.00 0.00 C ATOM 48 O GLU A 4 -3.495 10.475 -1.551 1.00 0.00 O ATOM 49 CB GLU A 4 -6.536 9.586 -1.117 1.00 0.00 C ATOM 50 CG GLU A 4 -7.803 9.699 -1.966 1.00 0.00 C ATOM 51 CD GLU A 4 -8.977 10.112 -1.079 1.00 0.00 C ATOM 52 OE1 GLU A 4 -8.850 11.109 -0.388 1.00 0.00 O ATOM 53 OE2 GLU A 4 -9.984 9.423 -1.105 1.00 0.00 O ATOM 0 H GLU A 4 -6.250 7.153 -1.581 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.438 9.521 -2.970 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.708 8.914 -0.276 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.278 10.559 -0.699 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.658 10.432 -2.759 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.016 8.745 -2.449 1.00 0.00 H new ATOM 60 N GLN A 5 -3.529 8.538 -0.509 1.00 0.00 N ATOM 61 CA GLN A 5 -2.232 8.822 0.168 1.00 0.00 C ATOM 62 C GLN A 5 -1.079 8.359 -0.727 1.00 0.00 C ATOM 63 O GLN A 5 0.003 8.910 -0.696 1.00 0.00 O ATOM 64 CB GLN A 5 -2.178 8.071 1.497 1.00 0.00 C ATOM 65 CG GLN A 5 -2.944 8.861 2.559 1.00 0.00 C ATOM 66 CD GLN A 5 -2.220 8.747 3.902 1.00 0.00 C ATOM 67 OE1 GLN A 5 -1.437 7.839 4.108 1.00 0.00 O ATOM 68 NE2 GLN A 5 -2.447 9.636 4.830 1.00 0.00 N ATOM 0 H GLN A 5 -3.947 7.635 -0.284 1.00 0.00 H new ATOM 0 HA GLN A 5 -2.143 9.893 0.351 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -2.612 7.078 1.384 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -1.142 7.933 1.807 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -3.022 9.907 2.263 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -3.961 8.479 2.649 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -3.103 10.397 4.657 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -1.968 9.570 5.728 1.00 0.00 H new ATOM 77 N CYS A 6 -1.307 7.352 -1.522 1.00 0.00 N ATOM 78 CA CYS A 6 -0.232 6.847 -2.421 1.00 0.00 C ATOM 79 C CYS A 6 -0.311 7.580 -3.759 1.00 0.00 C ATOM 80 O CYS A 6 0.682 8.035 -4.293 1.00 0.00 O ATOM 81 CB CYS A 6 -0.429 5.347 -2.648 1.00 0.00 C ATOM 82 SG CYS A 6 0.316 4.416 -1.284 1.00 0.00 S ATOM 0 H CYS A 6 -2.195 6.855 -1.588 1.00 0.00 H new ATOM 0 HA CYS A 6 0.743 7.022 -1.966 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.492 5.117 -2.719 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.025 5.050 -3.593 1.00 0.00 H new ATOM 87 N CYS A 7 -1.491 7.693 -4.308 1.00 0.00 N ATOM 88 CA CYS A 7 -1.645 8.389 -5.611 1.00 0.00 C ATOM 89 C CYS A 7 -1.585 9.904 -5.409 1.00 0.00 C ATOM 90 O CYS A 7 -0.726 10.576 -5.942 1.00 0.00 O ATOM 91 CB CYS A 7 -2.990 8.000 -6.223 1.00 0.00 C ATOM 92 SG CYS A 7 -3.329 9.042 -7.664 1.00 0.00 S ATOM 0 H CYS A 7 -2.356 7.331 -3.906 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.836 8.096 -6.279 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.977 6.950 -6.516 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.783 8.115 -5.484 1.00 0.00 H new ATOM 97 N THR A 8 -2.488 10.450 -4.644 1.00 0.00 N ATOM 98 CA THR A 8 -2.473 11.922 -4.419 1.00 0.00 C ATOM 99 C THR A 8 -1.497 12.265 -3.294 1.00 0.00 C ATOM 100 O THR A 8 -1.802 13.039 -2.411 1.00 0.00 O ATOM 101 CB THR A 8 -3.875 12.396 -4.035 1.00 0.00 C ATOM 102 OG1 THR A 8 -4.697 11.271 -3.767 1.00 0.00 O ATOM 103 CG2 THR A 8 -4.469 13.203 -5.185 1.00 0.00 C ATOM 0 H THR A 8 -3.233 9.943 -4.166 1.00 0.00 H new ATOM 0 HA THR A 8 -2.157 12.420 -5.336 1.00 0.00 H new ATOM 0 HB THR A 8 -3.818 13.022 -3.145 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.422 11.532 -3.161 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.469 13.542 -4.913 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.836 14.067 -5.389 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.527 12.578 -6.076 1.00 0.00 H new ATOM 111 N SER A 9 -0.320 11.696 -3.324 1.00 0.00 N ATOM 112 CA SER A 9 0.674 11.992 -2.256 1.00 0.00 C ATOM 113 C SER A 9 1.765 10.920 -2.268 1.00 0.00 C ATOM 114 O SER A 9 1.883 10.151 -3.202 1.00 0.00 O ATOM 115 CB SER A 9 -0.027 11.995 -0.899 1.00 0.00 C ATOM 116 OG SER A 9 -1.193 11.188 -0.973 1.00 0.00 O ATOM 0 H SER A 9 -0.007 11.041 -4.041 1.00 0.00 H new ATOM 0 HA SER A 9 1.124 12.969 -2.434 1.00 0.00 H new ATOM 0 HB2 SER A 9 0.644 11.615 -0.129 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.293 13.014 -0.616 1.00 0.00 H new ATOM 0 HG SER A 9 -1.970 11.753 -1.167 1.00 0.00 H new ATOM 122 N ILE A 10 2.564 10.864 -1.240 1.00 0.00 N ATOM 123 CA ILE A 10 3.650 9.845 -1.197 1.00 0.00 C ATOM 124 C ILE A 10 3.392 8.865 -0.050 1.00 0.00 C ATOM 125 O ILE A 10 2.914 9.240 1.002 1.00 0.00 O ATOM 126 CB ILE A 10 4.989 10.547 -0.970 1.00 0.00 C ATOM 127 CG1 ILE A 10 5.319 11.427 -2.175 1.00 0.00 C ATOM 128 CG2 ILE A 10 6.088 9.502 -0.782 1.00 0.00 C ATOM 129 CD1 ILE A 10 5.550 10.550 -3.404 1.00 0.00 C ATOM 0 H ILE A 10 2.513 11.479 -0.428 1.00 0.00 H new ATOM 0 HA ILE A 10 3.674 9.299 -2.140 1.00 0.00 H new ATOM 0 HB ILE A 10 4.924 11.169 -0.077 1.00 0.00 H new ATOM 0 HG12 ILE A 10 4.503 12.125 -2.362 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.208 12.024 -1.970 1.00 0.00 H new ATOM 0 HG21 ILE A 10 7.042 10.003 -0.620 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.854 8.879 0.081 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.152 8.877 -1.673 1.00 0.00 H new ATOM 0 HD11 ILE A 10 5.785 11.180 -4.262 1.00 0.00 H new ATOM 0 HD12 ILE A 10 6.381 9.870 -3.215 1.00 0.00 H new ATOM 0 HD13 ILE A 10 4.649 9.973 -3.614 1.00 0.00 H new ATOM 141 N CYS A 11 3.713 7.613 -0.242 1.00 0.00 N ATOM 142 CA CYS A 11 3.494 6.617 0.843 1.00 0.00 C ATOM 143 C CYS A 11 4.662 5.628 0.870 1.00 0.00 C ATOM 144 O CYS A 11 5.423 5.530 -0.073 1.00 0.00 O ATOM 145 CB CYS A 11 2.184 5.862 0.596 1.00 0.00 C ATOM 146 SG CYS A 11 2.172 5.193 -1.086 1.00 0.00 S ATOM 0 H CYS A 11 4.116 7.239 -1.101 1.00 0.00 H new ATOM 0 HA CYS A 11 3.434 7.133 1.801 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.077 5.054 1.320 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.335 6.531 0.737 1.00 0.00 H new ATOM 151 N SER A 12 4.817 4.902 1.943 1.00 0.00 N ATOM 152 CA SER A 12 5.943 3.930 2.029 1.00 0.00 C ATOM 153 C SER A 12 5.433 2.516 1.756 1.00 0.00 C ATOM 154 O SER A 12 4.272 2.213 1.949 1.00 0.00 O ATOM 155 CB SER A 12 6.560 3.991 3.426 1.00 0.00 C ATOM 156 OG SER A 12 5.567 4.383 4.364 1.00 0.00 O ATOM 0 H SER A 12 4.213 4.940 2.764 1.00 0.00 H new ATOM 0 HA SER A 12 6.697 4.186 1.284 1.00 0.00 H new ATOM 0 HB2 SER A 12 6.969 3.018 3.698 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.388 4.699 3.439 1.00 0.00 H new ATOM 0 HG SER A 12 5.961 4.421 5.261 1.00 0.00 H new ATOM 162 N LEU A 13 6.297 1.649 1.305 1.00 0.00 N ATOM 163 CA LEU A 13 5.869 0.256 1.015 1.00 0.00 C ATOM 164 C LEU A 13 5.324 -0.394 2.288 1.00 0.00 C ATOM 165 O LEU A 13 4.347 -1.116 2.260 1.00 0.00 O ATOM 166 CB LEU A 13 7.066 -0.548 0.503 1.00 0.00 C ATOM 167 CG LEU A 13 6.669 -1.304 -0.764 1.00 0.00 C ATOM 168 CD1 LEU A 13 6.235 -0.306 -1.840 1.00 0.00 C ATOM 169 CD2 LEU A 13 7.865 -2.111 -1.276 1.00 0.00 C ATOM 0 H LEU A 13 7.281 1.847 1.125 1.00 0.00 H new ATOM 0 HA LEU A 13 5.087 0.270 0.256 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.903 0.119 0.294 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.400 -1.249 1.268 1.00 0.00 H new ATOM 0 HG LEU A 13 5.844 -1.979 -0.537 1.00 0.00 H new ATOM 0 HD11 LEU A 13 5.952 -0.846 -2.744 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.383 0.270 -1.479 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.061 0.369 -2.064 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.580 -2.650 -2.180 1.00 0.00 H new ATOM 0 HD22 LEU A 13 8.690 -1.435 -1.501 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.177 -2.823 -0.512 1.00 0.00 H new ATOM 181 N TYR A 14 5.950 -0.143 3.409 1.00 0.00 N ATOM 182 CA TYR A 14 5.467 -0.746 4.683 1.00 0.00 C ATOM 183 C TYR A 14 3.944 -0.645 4.749 1.00 0.00 C ATOM 184 O TYR A 14 3.255 -1.621 4.972 1.00 0.00 O ATOM 185 CB TYR A 14 6.079 0.005 5.868 1.00 0.00 C ATOM 186 CG TYR A 14 5.742 -0.716 7.150 1.00 0.00 C ATOM 187 CD1 TYR A 14 5.846 -2.112 7.217 1.00 0.00 C ATOM 188 CD2 TYR A 14 5.328 0.010 8.275 1.00 0.00 C ATOM 189 CE1 TYR A 14 5.536 -2.781 8.407 1.00 0.00 C ATOM 190 CE2 TYR A 14 5.016 -0.660 9.466 1.00 0.00 C ATOM 191 CZ TYR A 14 5.119 -2.058 9.532 1.00 0.00 C ATOM 192 OH TYR A 14 4.814 -2.716 10.704 1.00 0.00 O ATOM 0 H TYR A 14 6.773 0.453 3.495 1.00 0.00 H new ATOM 0 HA TYR A 14 5.764 -1.794 4.724 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.160 0.072 5.750 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.698 1.026 5.901 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.165 -2.672 6.350 1.00 0.00 H new ATOM 0 HD2 TYR A 14 5.249 1.086 8.224 1.00 0.00 H new ATOM 0 HE1 TYR A 14 5.619 -3.857 8.458 1.00 0.00 H new ATOM 0 HE2 TYR A 14 4.696 -0.100 10.333 1.00 0.00 H new ATOM 0 HH TYR A 14 4.543 -2.064 11.384 1.00 0.00 H new ATOM 202 N GLN A 15 3.411 0.528 4.549 1.00 0.00 N ATOM 203 CA GLN A 15 1.916 0.674 4.595 1.00 0.00 C ATOM 204 C GLN A 15 1.305 -0.095 3.424 1.00 0.00 C ATOM 205 O GLN A 15 0.220 -0.632 3.517 1.00 0.00 O ATOM 206 CB GLN A 15 1.483 2.155 4.500 1.00 0.00 C ATOM 207 CG GLN A 15 1.902 2.920 5.766 1.00 0.00 C ATOM 208 CD GLN A 15 1.672 2.052 7.005 1.00 0.00 C ATOM 209 OE1 GLN A 15 2.611 1.662 7.672 1.00 0.00 O ATOM 210 NE2 GLN A 15 0.454 1.733 7.347 1.00 0.00 N ATOM 0 H GLN A 15 3.931 1.385 4.358 1.00 0.00 H new ATOM 0 HA GLN A 15 1.566 0.277 5.548 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.935 2.617 3.622 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.402 2.217 4.371 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.953 3.201 5.699 1.00 0.00 H new ATOM 0 HG3 GLN A 15 1.330 3.844 5.848 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -0.335 2.059 6.788 1.00 0.00 H new ATOM 0 HE22 GLN A 15 0.290 1.157 8.173 1.00 0.00 H new ATOM 219 N LEU A 16 1.995 -0.154 2.317 1.00 0.00 N ATOM 220 CA LEU A 16 1.461 -0.880 1.141 1.00 0.00 C ATOM 221 C LEU A 16 1.585 -2.387 1.368 1.00 0.00 C ATOM 222 O LEU A 16 0.763 -3.163 0.921 1.00 0.00 O ATOM 223 CB LEU A 16 2.258 -0.485 -0.099 1.00 0.00 C ATOM 224 CG LEU A 16 1.454 -0.845 -1.342 1.00 0.00 C ATOM 225 CD1 LEU A 16 0.380 0.216 -1.586 1.00 0.00 C ATOM 226 CD2 LEU A 16 2.388 -0.916 -2.554 1.00 0.00 C ATOM 0 H LEU A 16 2.911 0.274 2.181 1.00 0.00 H new ATOM 0 HA LEU A 16 0.411 -0.622 1.000 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.471 0.584 -0.085 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.218 -1.001 -0.109 1.00 0.00 H new ATOM 0 HG LEU A 16 0.977 -1.814 -1.194 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.193 -0.044 -2.476 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.287 0.263 -0.725 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.854 1.187 -1.731 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.812 -1.174 -3.443 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.868 0.052 -2.701 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.150 -1.677 -2.382 1.00 0.00 H new ATOM 238 N GLU A 17 2.604 -2.814 2.062 1.00 0.00 N ATOM 239 CA GLU A 17 2.771 -4.272 2.311 1.00 0.00 C ATOM 240 C GLU A 17 1.759 -4.718 3.367 1.00 0.00 C ATOM 241 O GLU A 17 1.545 -5.895 3.578 1.00 0.00 O ATOM 242 CB GLU A 17 4.189 -4.553 2.808 1.00 0.00 C ATOM 243 CG GLU A 17 5.174 -3.626 2.090 1.00 0.00 C ATOM 244 CD GLU A 17 6.352 -4.448 1.560 1.00 0.00 C ATOM 245 OE1 GLU A 17 6.121 -5.560 1.119 1.00 0.00 O ATOM 246 OE2 GLU A 17 7.463 -3.947 1.603 1.00 0.00 O ATOM 0 H GLU A 17 3.326 -2.217 2.466 1.00 0.00 H new ATOM 0 HA GLU A 17 2.603 -4.822 1.385 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.246 -4.397 3.885 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.451 -5.594 2.622 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.675 -3.114 1.268 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.532 -2.857 2.775 1.00 0.00 H new ATOM 253 N ASN A 18 1.127 -3.786 4.027 1.00 0.00 N ATOM 254 CA ASN A 18 0.124 -4.156 5.061 1.00 0.00 C ATOM 255 C ASN A 18 -1.164 -4.610 4.368 1.00 0.00 C ATOM 256 O ASN A 18 -2.068 -5.126 4.994 1.00 0.00 O ATOM 257 CB ASN A 18 -0.173 -2.944 5.943 1.00 0.00 C ATOM 258 CG ASN A 18 0.536 -3.104 7.290 1.00 0.00 C ATOM 259 OD1 ASN A 18 -0.093 -3.076 8.328 1.00 0.00 O ATOM 260 ND2 ASN A 18 1.830 -3.273 7.315 1.00 0.00 N ATOM 0 H ASN A 18 1.263 -2.784 3.893 1.00 0.00 H new ATOM 0 HA ASN A 18 0.515 -4.964 5.679 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.163 -2.032 5.450 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -1.248 -2.847 6.096 1.00 0.00 H new ATOM 0 HD21 ASN A 18 2.313 -3.382 8.207 1.00 0.00 H new ATOM 0 HD22 ASN A 18 2.358 -3.297 6.443 1.00 0.00 H new ATOM 267 N TYR A 19 -1.251 -4.424 3.078 1.00 0.00 N ATOM 268 CA TYR A 19 -2.476 -4.847 2.347 1.00 0.00 C ATOM 269 C TYR A 19 -2.314 -6.287 1.870 1.00 0.00 C ATOM 270 O TYR A 19 -3.246 -6.906 1.399 1.00 0.00 O ATOM 271 CB TYR A 19 -2.697 -3.927 1.145 1.00 0.00 C ATOM 272 CG TYR A 19 -3.385 -2.664 1.603 1.00 0.00 C ATOM 273 CD1 TYR A 19 -2.628 -1.592 2.096 1.00 0.00 C ATOM 274 CD2 TYR A 19 -4.782 -2.567 1.545 1.00 0.00 C ATOM 275 CE1 TYR A 19 -3.267 -0.425 2.531 1.00 0.00 C ATOM 276 CE2 TYR A 19 -5.422 -1.397 1.979 1.00 0.00 C ATOM 277 CZ TYR A 19 -4.665 -0.326 2.472 1.00 0.00 C ATOM 278 OH TYR A 19 -5.294 0.823 2.900 1.00 0.00 O ATOM 0 H TYR A 19 -0.526 -3.998 2.501 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.337 -4.783 3.013 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.743 -3.686 0.677 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.302 -4.432 0.392 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -1.551 -1.667 2.140 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -5.366 -3.393 1.166 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.683 0.400 2.912 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -6.498 -1.322 1.933 1.00 0.00 H new ATOM 0 HH TYR A 19 -6.263 0.726 2.790 1.00 0.00 H new ATOM 288 N CYS A 20 -1.133 -6.832 1.992 1.00 0.00 N ATOM 289 CA CYS A 20 -0.916 -8.238 1.547 1.00 0.00 C ATOM 290 C CYS A 20 -2.079 -9.104 2.034 1.00 0.00 C ATOM 291 O CYS A 20 -2.568 -8.942 3.134 1.00 0.00 O ATOM 292 CB CYS A 20 0.393 -8.766 2.136 1.00 0.00 C ATOM 293 SG CYS A 20 1.579 -9.063 0.801 1.00 0.00 S ATOM 0 H CYS A 20 -0.312 -6.366 2.379 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.862 -8.273 0.459 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.801 -8.047 2.846 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.210 -9.689 2.687 1.00 0.00 H new ATOM 366 N GLN B 4 7.360 7.310 -2.711 1.00 0.00 N ATOM 367 CA GLN B 4 6.868 6.755 -4.003 1.00 0.00 C ATOM 368 C GLN B 4 5.465 7.273 -4.317 1.00 0.00 C ATOM 369 O GLN B 4 4.652 7.483 -3.438 1.00 0.00 O ATOM 370 CB GLN B 4 6.818 5.229 -3.907 1.00 0.00 C ATOM 371 CG GLN B 4 7.711 4.608 -4.982 1.00 0.00 C ATOM 372 CD GLN B 4 9.173 4.945 -4.694 1.00 0.00 C ATOM 373 OE1 GLN B 4 9.512 6.088 -4.464 1.00 0.00 O ATOM 374 NE2 GLN B 4 10.061 3.989 -4.693 1.00 0.00 N ATOM 0 HA GLN B 4 7.547 7.068 -4.796 1.00 0.00 H new ATOM 0 HB2 GLN B 4 7.147 4.908 -2.919 1.00 0.00 H new ATOM 0 HB3 GLN B 4 5.792 4.882 -4.030 1.00 0.00 H new ATOM 0 HG2 GLN B 4 7.574 3.527 -5.002 1.00 0.00 H new ATOM 0 HG3 GLN B 4 7.428 4.984 -5.965 1.00 0.00 H new ATOM 0 HE21 GLN B 4 9.777 3.029 -4.886 1.00 0.00 H new ATOM 0 HE22 GLN B 4 11.039 4.202 -4.499 1.00 0.00 H new ATOM 383 N HIS B 5 5.173 7.445 -5.578 1.00 0.00 N ATOM 384 CA HIS B 5 3.820 7.904 -5.986 1.00 0.00 C ATOM 385 C HIS B 5 3.131 6.732 -6.668 1.00 0.00 C ATOM 386 O HIS B 5 3.643 6.162 -7.610 1.00 0.00 O ATOM 387 CB HIS B 5 3.937 9.080 -6.959 1.00 0.00 C ATOM 388 CG HIS B 5 3.641 10.365 -6.232 1.00 0.00 C ATOM 389 ND1 HIS B 5 2.394 10.618 -5.700 1.00 0.00 N ATOM 390 CD2 HIS B 5 4.432 11.445 -5.957 1.00 0.00 C ATOM 391 CE1 HIS B 5 2.461 11.828 -5.127 1.00 0.00 C ATOM 392 NE2 HIS B 5 3.688 12.373 -5.260 1.00 0.00 N ATOM 0 H HIS B 5 5.822 7.285 -6.348 1.00 0.00 H new ATOM 0 HA HIS B 5 3.248 8.237 -5.120 1.00 0.00 H new ATOM 0 HB2 HIS B 5 4.939 9.114 -7.386 1.00 0.00 H new ATOM 0 HB3 HIS B 5 3.241 8.950 -7.788 1.00 0.00 H new ATOM 0 HD2 HIS B 5 5.469 11.554 -6.239 1.00 0.00 H new ATOM 0 HE1 HIS B 5 1.635 12.307 -4.622 1.00 0.00 H new ATOM 0 HE2 HIS B 5 4.000 13.281 -4.917 1.00 0.00 H new ATOM 400 N LEU B 6 1.990 6.340 -6.185 1.00 0.00 N ATOM 401 CA LEU B 6 1.303 5.175 -6.793 1.00 0.00 C ATOM 402 C LEU B 6 -0.144 5.533 -7.128 1.00 0.00 C ATOM 403 O LEU B 6 -0.885 6.014 -6.296 1.00 0.00 O ATOM 404 CB LEU B 6 1.327 4.016 -5.794 1.00 0.00 C ATOM 405 CG LEU B 6 2.681 3.300 -5.843 1.00 0.00 C ATOM 406 CD1 LEU B 6 3.814 4.269 -5.506 1.00 0.00 C ATOM 407 CD2 LEU B 6 2.682 2.168 -4.817 1.00 0.00 C ATOM 0 H LEU B 6 1.506 6.774 -5.399 1.00 0.00 H new ATOM 0 HA LEU B 6 1.813 4.889 -7.713 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.142 4.391 -4.787 1.00 0.00 H new ATOM 0 HB3 LEU B 6 0.527 3.312 -6.024 1.00 0.00 H new ATOM 0 HG LEU B 6 2.835 2.908 -6.848 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.767 3.742 -5.546 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.821 5.086 -6.227 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.663 4.671 -4.504 1.00 0.00 H new ATOM 0 HD21 LEU B 6 3.642 1.653 -4.845 1.00 0.00 H new ATOM 0 HD22 LEU B 6 2.520 2.580 -3.821 1.00 0.00 H new ATOM 0 HD23 LEU B 6 1.885 1.463 -5.052 1.00 0.00 H new ATOM 419 N CYS B 7 -0.557 5.291 -8.342 1.00 0.00 N ATOM 420 CA CYS B 7 -1.964 5.615 -8.727 1.00 0.00 C ATOM 421 C CYS B 7 -2.504 4.531 -9.665 1.00 0.00 C ATOM 422 O CYS B 7 -2.166 4.477 -10.832 1.00 0.00 O ATOM 423 CB CYS B 7 -2.012 6.972 -9.435 1.00 0.00 C ATOM 424 SG CYS B 7 -3.634 7.728 -9.167 1.00 0.00 S ATOM 0 H CYS B 7 0.015 4.885 -9.083 1.00 0.00 H new ATOM 0 HA CYS B 7 -2.578 5.657 -7.827 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -1.226 7.623 -9.052 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -1.829 6.845 -10.502 1.00 0.00 H new ATOM 439 N SER B 9 -2.564 2.136 -11.967 1.00 0.00 N ATOM 440 CA SER B 9 -1.504 1.423 -12.742 1.00 0.00 C ATOM 441 C SER B 9 -0.299 1.143 -11.847 1.00 0.00 C ATOM 442 O SER B 9 0.269 0.069 -11.874 1.00 0.00 O ATOM 443 CB SER B 9 -1.067 2.293 -13.920 1.00 0.00 C ATOM 444 OG SER B 9 -0.060 3.199 -13.487 1.00 0.00 O ATOM 0 HA SER B 9 -1.905 0.478 -13.108 1.00 0.00 H new ATOM 0 HB2 SER B 9 -0.687 1.667 -14.728 1.00 0.00 H new ATOM 0 HB3 SER B 9 -1.920 2.843 -14.317 1.00 0.00 H new ATOM 0 HG SER B 9 -0.368 3.672 -12.686 1.00 0.00 H new ATOM 450 N ASP B 10 0.097 2.097 -11.050 1.00 0.00 N ATOM 451 CA ASP B 10 1.264 1.876 -10.157 1.00 0.00 C ATOM 452 C ASP B 10 0.778 1.253 -8.853 1.00 0.00 C ATOM 453 O ASP B 10 1.421 0.400 -8.276 1.00 0.00 O ATOM 454 CB ASP B 10 1.949 3.212 -9.866 1.00 0.00 C ATOM 455 CG ASP B 10 1.813 4.133 -11.080 1.00 0.00 C ATOM 456 OD1 ASP B 10 0.691 4.471 -11.419 1.00 0.00 O ATOM 457 OD2 ASP B 10 2.833 4.484 -11.649 1.00 0.00 O ATOM 0 H ASP B 10 -0.337 3.017 -10.980 1.00 0.00 H new ATOM 0 HA ASP B 10 1.977 1.209 -10.640 1.00 0.00 H new ATOM 0 HB2 ASP B 10 1.500 3.680 -8.990 1.00 0.00 H new ATOM 0 HB3 ASP B 10 3.002 3.050 -9.636 1.00 0.00 H new ATOM 462 N LEU B 11 -0.366 1.668 -8.397 1.00 0.00 N ATOM 463 CA LEU B 11 -0.918 1.096 -7.142 1.00 0.00 C ATOM 464 C LEU B 11 -0.811 -0.424 -7.214 1.00 0.00 C ATOM 465 O LEU B 11 -0.028 -1.042 -6.520 1.00 0.00 O ATOM 466 CB LEU B 11 -2.393 1.475 -7.016 1.00 0.00 C ATOM 467 CG LEU B 11 -2.628 2.303 -5.745 1.00 0.00 C ATOM 468 CD1 LEU B 11 -1.927 1.639 -4.561 1.00 0.00 C ATOM 469 CD2 LEU B 11 -2.074 3.717 -5.928 1.00 0.00 C ATOM 0 H LEU B 11 -0.945 2.381 -8.840 1.00 0.00 H new ATOM 0 HA LEU B 11 -0.364 1.480 -6.286 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.704 2.045 -7.891 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -3.005 0.574 -6.988 1.00 0.00 H new ATOM 0 HG LEU B 11 -3.700 2.358 -5.555 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -2.096 2.229 -3.660 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -2.327 0.635 -4.417 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -0.857 1.578 -4.759 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -2.246 4.296 -5.020 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -1.004 3.665 -6.128 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -2.577 4.199 -6.766 1.00 0.00 H new ATOM 481 N VAL B 12 -1.597 -1.022 -8.064 1.00 0.00 N ATOM 482 CA VAL B 12 -1.561 -2.498 -8.209 1.00 0.00 C ATOM 483 C VAL B 12 -0.142 -2.935 -8.574 1.00 0.00 C ATOM 484 O VAL B 12 0.399 -3.863 -8.004 1.00 0.00 O ATOM 485 CB VAL B 12 -2.526 -2.912 -9.319 1.00 0.00 C ATOM 486 CG1 VAL B 12 -2.849 -4.395 -9.180 1.00 0.00 C ATOM 487 CG2 VAL B 12 -3.818 -2.098 -9.202 1.00 0.00 C ATOM 0 H VAL B 12 -2.267 -0.545 -8.668 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.855 -2.971 -7.272 1.00 0.00 H new ATOM 0 HB VAL B 12 -2.066 -2.727 -10.290 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -3.537 -4.693 -9.971 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -1.931 -4.976 -9.260 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.310 -4.577 -8.209 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -4.507 -2.393 -9.994 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -4.279 -2.284 -8.232 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -3.589 -1.037 -9.297 1.00 0.00 H new ATOM 497 N GLU B 13 0.469 -2.268 -9.516 1.00 0.00 N ATOM 498 CA GLU B 13 1.855 -2.644 -9.912 1.00 0.00 C ATOM 499 C GLU B 13 2.752 -2.646 -8.672 1.00 0.00 C ATOM 500 O GLU B 13 3.689 -3.410 -8.571 1.00 0.00 O ATOM 501 CB GLU B 13 2.394 -1.633 -10.926 1.00 0.00 C ATOM 502 CG GLU B 13 2.149 -2.153 -12.344 1.00 0.00 C ATOM 503 CD GLU B 13 2.687 -1.142 -13.358 1.00 0.00 C ATOM 504 OE1 GLU B 13 3.233 -0.137 -12.931 1.00 0.00 O ATOM 505 OE2 GLU B 13 2.546 -1.390 -14.544 1.00 0.00 O ATOM 0 H GLU B 13 0.069 -1.481 -10.027 1.00 0.00 H new ATOM 0 HA GLU B 13 1.846 -3.637 -10.362 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.903 -0.669 -10.791 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.460 -1.473 -10.765 1.00 0.00 H new ATOM 0 HG2 GLU B 13 2.640 -3.117 -12.479 1.00 0.00 H new ATOM 0 HG3 GLU B 13 1.083 -2.313 -12.505 1.00 0.00 H new ATOM 512 N ALA B 14 2.466 -1.793 -7.726 1.00 0.00 N ATOM 513 CA ALA B 14 3.295 -1.745 -6.492 1.00 0.00 C ATOM 514 C ALA B 14 2.997 -2.979 -5.643 1.00 0.00 C ATOM 515 O ALA B 14 3.877 -3.752 -5.320 1.00 0.00 O ATOM 516 CB ALA B 14 2.954 -0.483 -5.698 1.00 0.00 C ATOM 0 H ALA B 14 1.693 -1.128 -7.756 1.00 0.00 H new ATOM 0 HA ALA B 14 4.352 -1.729 -6.758 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.561 -0.447 -4.793 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.159 0.397 -6.308 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.899 -0.498 -5.426 1.00 0.00 H new ATOM 522 N LEU B 15 1.757 -3.177 -5.284 1.00 0.00 N ATOM 523 CA LEU B 15 1.405 -4.366 -4.461 1.00 0.00 C ATOM 524 C LEU B 15 1.891 -5.630 -5.171 1.00 0.00 C ATOM 525 O LEU B 15 2.173 -6.633 -4.548 1.00 0.00 O ATOM 526 CB LEU B 15 -0.115 -4.434 -4.283 1.00 0.00 C ATOM 527 CG LEU B 15 -0.590 -3.194 -3.513 1.00 0.00 C ATOM 528 CD1 LEU B 15 -2.052 -2.883 -3.863 1.00 0.00 C ATOM 529 CD2 LEU B 15 -0.476 -3.457 -2.011 1.00 0.00 C ATOM 0 H LEU B 15 0.975 -2.568 -5.525 1.00 0.00 H new ATOM 0 HA LEU B 15 1.880 -4.288 -3.483 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.605 -4.483 -5.255 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -0.389 -5.340 -3.742 1.00 0.00 H new ATOM 0 HG LEU B 15 0.032 -2.343 -3.790 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.379 -2.002 -3.311 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -2.138 -2.694 -4.933 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -2.679 -3.733 -3.594 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -0.813 -2.578 -1.461 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -1.097 -4.312 -1.743 1.00 0.00 H new ATOM 0 HD23 LEU B 15 0.563 -3.668 -1.756 1.00 0.00 H new ATOM 541 N TYR B 16 1.999 -5.584 -6.472 1.00 0.00 N ATOM 542 CA TYR B 16 2.473 -6.784 -7.219 1.00 0.00 C ATOM 543 C TYR B 16 3.929 -7.066 -6.842 1.00 0.00 C ATOM 544 O TYR B 16 4.262 -8.136 -6.373 1.00 0.00 O ATOM 545 CB TYR B 16 2.377 -6.519 -8.723 1.00 0.00 C ATOM 546 CG TYR B 16 2.222 -7.832 -9.452 1.00 0.00 C ATOM 547 CD1 TYR B 16 3.358 -8.536 -9.876 1.00 0.00 C ATOM 548 CD2 TYR B 16 0.943 -8.347 -9.702 1.00 0.00 C ATOM 549 CE1 TYR B 16 3.214 -9.757 -10.551 1.00 0.00 C ATOM 550 CE2 TYR B 16 0.799 -9.569 -10.376 1.00 0.00 C ATOM 551 CZ TYR B 16 1.935 -10.272 -10.799 1.00 0.00 C ATOM 552 OH TYR B 16 1.793 -11.474 -11.463 1.00 0.00 O ATOM 0 H TYR B 16 1.780 -4.771 -7.047 1.00 0.00 H new ATOM 0 HA TYR B 16 1.854 -7.644 -6.964 1.00 0.00 H new ATOM 0 HB2 TYR B 16 1.528 -5.869 -8.936 1.00 0.00 H new ATOM 0 HB3 TYR B 16 3.271 -6.000 -9.070 1.00 0.00 H new ATOM 0 HD1 TYR B 16 4.343 -8.138 -9.683 1.00 0.00 H new ATOM 0 HD2 TYR B 16 0.069 -7.803 -9.376 1.00 0.00 H new ATOM 0 HE1 TYR B 16 4.088 -10.300 -10.879 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -0.186 -9.967 -10.569 1.00 0.00 H new ATOM 0 HH TYR B 16 0.841 -11.688 -11.552 1.00 0.00 H new ATOM 562 N LEU B 17 4.797 -6.110 -7.035 1.00 0.00 N ATOM 563 CA LEU B 17 6.227 -6.325 -6.677 1.00 0.00 C ATOM 564 C LEU B 17 6.362 -6.319 -5.156 1.00 0.00 C ATOM 565 O LEU B 17 7.243 -6.943 -4.596 1.00 0.00 O ATOM 566 CB LEU B 17 7.079 -5.201 -7.271 1.00 0.00 C ATOM 567 CG LEU B 17 7.981 -5.765 -8.370 1.00 0.00 C ATOM 568 CD1 LEU B 17 8.541 -4.617 -9.212 1.00 0.00 C ATOM 569 CD2 LEU B 17 9.137 -6.538 -7.733 1.00 0.00 C ATOM 0 H LEU B 17 4.578 -5.193 -7.424 1.00 0.00 H new ATOM 0 HA LEU B 17 6.568 -7.281 -7.075 1.00 0.00 H new ATOM 0 HB2 LEU B 17 6.436 -4.421 -7.679 1.00 0.00 H new ATOM 0 HB3 LEU B 17 7.685 -4.739 -6.491 1.00 0.00 H new ATOM 0 HG LEU B 17 7.401 -6.433 -9.007 1.00 0.00 H new ATOM 0 HD11 LEU B 17 9.184 -5.020 -9.995 1.00 0.00 H new ATOM 0 HD12 LEU B 17 7.719 -4.064 -9.666 1.00 0.00 H new ATOM 0 HD13 LEU B 17 9.120 -3.948 -8.576 1.00 0.00 H new ATOM 0 HD21 LEU B 17 9.780 -6.940 -8.515 1.00 0.00 H new ATOM 0 HD22 LEU B 17 9.715 -5.868 -7.096 1.00 0.00 H new ATOM 0 HD23 LEU B 17 8.740 -7.357 -7.133 1.00 0.00 H new ATOM 581 N VAL B 18 5.492 -5.619 -4.482 1.00 0.00 N ATOM 582 CA VAL B 18 5.557 -5.568 -2.995 1.00 0.00 C ATOM 583 C VAL B 18 4.974 -6.854 -2.418 1.00 0.00 C ATOM 584 O VAL B 18 5.598 -7.538 -1.631 1.00 0.00 O ATOM 585 CB VAL B 18 4.737 -4.379 -2.492 1.00 0.00 C ATOM 586 CG1 VAL B 18 4.941 -4.217 -0.985 1.00 0.00 C ATOM 587 CG2 VAL B 18 5.188 -3.105 -3.206 1.00 0.00 C ATOM 0 H VAL B 18 4.735 -5.078 -4.900 1.00 0.00 H new ATOM 0 HA VAL B 18 6.595 -5.460 -2.681 1.00 0.00 H new ATOM 0 HB VAL B 18 3.682 -4.556 -2.699 1.00 0.00 H new ATOM 0 HG11 VAL B 18 4.356 -3.369 -0.628 1.00 0.00 H new ATOM 0 HG12 VAL B 18 4.616 -5.123 -0.474 1.00 0.00 H new ATOM 0 HG13 VAL B 18 5.997 -4.043 -0.777 1.00 0.00 H new ATOM 0 HG21 VAL B 18 4.602 -2.259 -2.846 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.244 -2.928 -3.002 1.00 0.00 H new ATOM 0 HG23 VAL B 18 5.040 -3.218 -4.280 1.00 0.00 H new ATOM 597 N CYS B 19 3.770 -7.186 -2.798 1.00 0.00 N ATOM 598 CA CYS B 19 3.132 -8.421 -2.269 1.00 0.00 C ATOM 599 C CYS B 19 3.345 -9.574 -3.252 1.00 0.00 C ATOM 600 O CYS B 19 3.955 -10.573 -2.930 1.00 0.00 O ATOM 601 CB CYS B 19 1.634 -8.177 -2.086 1.00 0.00 C ATOM 602 SG CYS B 19 1.333 -7.492 -0.440 1.00 0.00 S ATOM 0 H CYS B 19 3.200 -6.652 -3.454 1.00 0.00 H new ATOM 0 HA CYS B 19 3.581 -8.679 -1.310 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.270 -7.490 -2.850 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.085 -9.110 -2.209 1.00 0.00 H new ATOM 607 N GLY B 20 2.846 -9.444 -4.450 1.00 0.00 N ATOM 608 CA GLY B 20 3.017 -10.532 -5.454 1.00 0.00 C ATOM 609 C GLY B 20 1.986 -11.633 -5.198 1.00 0.00 C ATOM 610 O GLY B 20 0.818 -11.369 -4.998 1.00 0.00 O ATOM 0 H GLY B 20 2.326 -8.630 -4.778 1.00 0.00 H new ATOM 0 HA2 GLY B 20 2.896 -10.133 -6.461 1.00 0.00 H new ATOM 0 HA3 GLY B 20 4.025 -10.942 -5.393 1.00 0.00 H new ATOM 614 N GLU B 21 2.411 -12.867 -5.204 1.00 0.00 N ATOM 615 CA GLU B 21 1.459 -13.988 -4.962 1.00 0.00 C ATOM 616 C GLU B 21 0.927 -13.912 -3.529 1.00 0.00 C ATOM 617 O GLU B 21 0.019 -14.627 -3.156 1.00 0.00 O ATOM 618 CB GLU B 21 2.178 -15.321 -5.169 1.00 0.00 C ATOM 619 CG GLU B 21 3.299 -15.462 -4.138 1.00 0.00 C ATOM 620 CD GLU B 21 4.048 -16.774 -4.370 1.00 0.00 C ATOM 621 OE1 GLU B 21 3.392 -17.773 -4.620 1.00 0.00 O ATOM 622 OE2 GLU B 21 5.265 -16.760 -4.292 1.00 0.00 O ATOM 0 H GLU B 21 3.378 -13.148 -5.366 1.00 0.00 H new ATOM 0 HA GLU B 21 0.626 -13.911 -5.661 1.00 0.00 H new ATOM 0 HB2 GLU B 21 1.473 -16.146 -5.070 1.00 0.00 H new ATOM 0 HB3 GLU B 21 2.589 -15.372 -6.177 1.00 0.00 H new ATOM 0 HG2 GLU B 21 3.987 -14.620 -4.217 1.00 0.00 H new ATOM 0 HG3 GLU B 21 2.884 -15.442 -3.130 1.00 0.00 H new ATOM 629 N ARG B 22 1.488 -13.053 -2.721 1.00 0.00 N ATOM 630 CA ARG B 22 1.015 -12.939 -1.310 1.00 0.00 C ATOM 631 C ARG B 22 -0.495 -12.698 -1.299 1.00 0.00 C ATOM 632 O ARG B 22 -1.162 -12.917 -0.309 1.00 0.00 O ATOM 633 CB ARG B 22 1.720 -11.773 -0.610 1.00 0.00 C ATOM 634 CG ARG B 22 3.124 -12.203 -0.179 1.00 0.00 C ATOM 635 CD ARG B 22 3.208 -12.204 1.349 1.00 0.00 C ATOM 636 NE ARG B 22 4.130 -13.285 1.797 1.00 0.00 N ATOM 637 CZ ARG B 22 4.059 -13.740 3.019 1.00 0.00 C ATOM 638 NH1 ARG B 22 2.906 -14.102 3.512 1.00 0.00 N ATOM 639 NH2 ARG B 22 5.137 -13.832 3.746 1.00 0.00 N ATOM 0 H ARG B 22 2.252 -12.426 -2.976 1.00 0.00 H new ATOM 0 HA ARG B 22 1.246 -13.864 -0.782 1.00 0.00 H new ATOM 0 HB2 ARG B 22 1.782 -10.917 -1.282 1.00 0.00 H new ATOM 0 HB3 ARG B 22 1.144 -11.456 0.259 1.00 0.00 H new ATOM 0 HG2 ARG B 22 3.347 -13.197 -0.567 1.00 0.00 H new ATOM 0 HG3 ARG B 22 3.868 -11.524 -0.595 1.00 0.00 H new ATOM 0 HD2 ARG B 22 3.565 -11.237 1.705 1.00 0.00 H new ATOM 0 HD3 ARG B 22 2.217 -12.356 1.778 1.00 0.00 H new ATOM 0 HE ARG B 22 4.817 -13.670 1.149 1.00 0.00 H new ATOM 0 HH11 ARG B 22 2.063 -14.029 2.943 1.00 0.00 H new ATOM 0 HH12 ARG B 22 2.848 -14.458 4.466 1.00 0.00 H new ATOM 0 HH21 ARG B 22 6.038 -13.548 3.361 1.00 0.00 H new ATOM 0 HH22 ARG B 22 5.080 -14.188 4.700 1.00 0.00 H new ATOM 653 N GLY B 23 -1.039 -12.247 -2.395 1.00 0.00 N ATOM 654 CA GLY B 23 -2.507 -11.995 -2.447 1.00 0.00 C ATOM 655 C GLY B 23 -2.791 -10.538 -2.058 1.00 0.00 C ATOM 656 O GLY B 23 -3.380 -10.268 -1.031 1.00 0.00 O ATOM 0 H GLY B 23 -0.532 -12.042 -3.256 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -2.886 -12.195 -3.449 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -3.027 -12.671 -1.769 1.00 0.00 H new ATOM 660 N PHE B 24 -2.379 -9.592 -2.867 1.00 0.00 N ATOM 661 CA PHE B 24 -2.629 -8.165 -2.531 1.00 0.00 C ATOM 662 C PHE B 24 -3.972 -7.732 -3.114 1.00 0.00 C ATOM 663 O PHE B 24 -4.463 -8.295 -4.071 1.00 0.00 O ATOM 664 CB PHE B 24 -1.506 -7.286 -3.104 1.00 0.00 C ATOM 665 CG PHE B 24 -1.693 -7.115 -4.598 1.00 0.00 C ATOM 666 CD1 PHE B 24 -2.642 -6.206 -5.089 1.00 0.00 C ATOM 667 CD2 PHE B 24 -0.922 -7.872 -5.489 1.00 0.00 C ATOM 668 CE1 PHE B 24 -2.817 -6.057 -6.471 1.00 0.00 C ATOM 669 CE2 PHE B 24 -1.101 -7.725 -6.869 1.00 0.00 C ATOM 670 CZ PHE B 24 -2.048 -6.818 -7.362 1.00 0.00 C ATOM 0 H PHE B 24 -1.882 -9.751 -3.743 1.00 0.00 H new ATOM 0 HA PHE B 24 -2.650 -8.050 -1.447 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -1.510 -6.312 -2.615 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -0.537 -7.741 -2.900 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -3.237 -5.622 -4.403 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -0.189 -8.569 -5.111 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -3.545 -5.355 -6.850 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -0.508 -8.312 -7.555 1.00 0.00 H new ATOM 0 HZ PHE B 24 -2.185 -6.705 -8.427 1.00 0.00 H new ATOM 680 N PHE B 25 -4.561 -6.732 -2.533 1.00 0.00 N ATOM 681 CA PHE B 25 -5.877 -6.238 -3.031 1.00 0.00 C ATOM 682 C PHE B 25 -6.099 -4.811 -2.529 1.00 0.00 C ATOM 683 O PHE B 25 -6.683 -4.595 -1.485 1.00 0.00 O ATOM 684 CB PHE B 25 -6.990 -7.144 -2.505 1.00 0.00 C ATOM 685 CG PHE B 25 -8.034 -7.338 -3.577 1.00 0.00 C ATOM 686 CD1 PHE B 25 -7.874 -8.347 -4.537 1.00 0.00 C ATOM 687 CD2 PHE B 25 -9.163 -6.512 -3.615 1.00 0.00 C ATOM 688 CE1 PHE B 25 -8.844 -8.527 -5.533 1.00 0.00 C ATOM 689 CE2 PHE B 25 -10.132 -6.691 -4.610 1.00 0.00 C ATOM 690 CZ PHE B 25 -9.974 -7.699 -5.569 1.00 0.00 C ATOM 0 H PHE B 25 -4.188 -6.229 -1.728 1.00 0.00 H new ATOM 0 HA PHE B 25 -5.887 -6.248 -4.121 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -6.578 -8.108 -2.206 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -7.443 -6.702 -1.617 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -7.003 -8.986 -4.509 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -9.287 -5.735 -2.875 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -8.720 -9.304 -6.273 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -11.002 -6.051 -4.638 1.00 0.00 H new ATOM 0 HZ PHE B 25 -10.722 -7.838 -6.335 1.00 0.00 H new ATOM 700 N TYR B 26 -5.638 -3.831 -3.258 1.00 0.00 N ATOM 701 CA TYR B 26 -5.826 -2.423 -2.815 1.00 0.00 C ATOM 702 C TYR B 26 -7.320 -2.081 -2.820 1.00 0.00 C ATOM 703 O TYR B 26 -7.977 -2.143 -3.839 1.00 0.00 O ATOM 704 CB TYR B 26 -5.041 -1.481 -3.750 1.00 0.00 C ATOM 705 CG TYR B 26 -5.923 -0.966 -4.870 1.00 0.00 C ATOM 706 CD1 TYR B 26 -6.174 -1.768 -5.991 1.00 0.00 C ATOM 707 CD2 TYR B 26 -6.488 0.312 -4.782 1.00 0.00 C ATOM 708 CE1 TYR B 26 -6.992 -1.291 -7.023 1.00 0.00 C ATOM 709 CE2 TYR B 26 -7.304 0.790 -5.814 1.00 0.00 C ATOM 710 CZ TYR B 26 -7.557 -0.010 -6.934 1.00 0.00 C ATOM 711 OH TYR B 26 -8.361 0.461 -7.953 1.00 0.00 O ATOM 0 H TYR B 26 -5.140 -3.946 -4.141 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.447 -2.298 -1.801 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -4.647 -0.641 -3.178 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -4.186 -2.010 -4.170 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -5.737 -2.753 -6.059 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -6.294 0.929 -3.917 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -7.188 -1.909 -7.887 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -7.738 1.776 -5.746 1.00 0.00 H new ATOM 0 HH TYR B 26 -8.672 1.364 -7.734 1.00 0.00 H new ATOM 721 N THR B 27 -7.863 -1.730 -1.686 1.00 0.00 N ATOM 722 CA THR B 27 -9.311 -1.392 -1.622 1.00 0.00 C ATOM 723 C THR B 27 -9.496 0.116 -1.793 1.00 0.00 C ATOM 724 O THR B 27 -8.654 0.902 -1.406 1.00 0.00 O ATOM 725 CB THR B 27 -9.878 -1.820 -0.266 1.00 0.00 C ATOM 726 OG1 THR B 27 -8.813 -1.952 0.666 1.00 0.00 O ATOM 727 CG2 THR B 27 -10.604 -3.159 -0.409 1.00 0.00 C ATOM 0 H THR B 27 -7.363 -1.663 -0.799 1.00 0.00 H new ATOM 0 HA THR B 27 -9.837 -1.916 -2.420 1.00 0.00 H new ATOM 0 HB THR B 27 -10.583 -1.068 0.088 1.00 0.00 H new ATOM 0 HG1 THR B 27 -9.172 -2.224 1.536 1.00 0.00 H new ATOM 0 HG21 THR B 27 -11.006 -3.460 0.558 1.00 0.00 H new ATOM 0 HG22 THR B 27 -11.420 -3.056 -1.125 1.00 0.00 H new ATOM 0 HG23 THR B 27 -9.904 -3.916 -0.763 1.00 0.00 H new